最大硬度原理在含磷有机分子中的应用

Application of Maximum Hardness Principle in Organic Molecules Containing Phosphorus by ABEEMσπ Model

以密度泛函理论和电负性均衡原理为基础 ,应用原子 键电负性均衡方法中的σπ模型下得到的分子的整体硬度 ,解释和预测含磷分子的Diels Alder反应 。

Basing on density functional theory and electronegativity equalization principle, applying a general atom-bond electronegativity equalization method (ABEEMσπ),we calculate the molecular global hardness to explain and predict Diels Alder reaction of containing phosphorus. By using the global hardness, the stable conformations of some molecules containing phosphorus have been predicted.